7-(cyclopropylmethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 354213
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c(ccs2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1sccc1C)CC1CC1
• InChI: InChI=1S/C18H24N2O2S/c1-13-5-10-23-15(13)16(21)20-9-7-18(12-20)6-2-8-19(17(18)22)11-14-3-4-14/h5,10,14H,2-4,6-9,11-12H2,1H3
• InChIKey: NBHURFQOXNOBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.430026
• LogD (pH = 7.4): 2.4300272
• Log P: 2.4300272
• 摩尔折射率: 91.4158 cm^3
• 极化性: 34.733807 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3